1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one

C13H16BrN3O — CID 115557408

IUPAC1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2ccc(Br)c(N)c2)c1=O
InChIInChI=1S/C13H16BrN3O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)12(15)7-10/h3-7,9H,8,15H2,1-2H3
InChIKeyJFGDCGSESFFSPH-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.62
Rot. Bonds3

About 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 115557408) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID115557408
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2ccc(Br)c(N)c2)c1=O
InChIInChI=1S/C13H16BrN3O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)12(15)7-10/h3-7,9H,8,15H2,1-2H3
InChIKeyJFGDCGSESFFSPH-UHFFFAOYSA-N
XLogP2.62
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 115557408) is 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2ccc(Br)c(N)c2)c1=O.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is JFGDCGSESFFSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)12(15)7-10/h3-7,9H,8,15H2,1-2H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 310.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 115557408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).